alpha-Isobutylbenzyl acetate

Base Information

• Chemical Name: alpha-Isobutylbenzyl acetate
• CAS No.: 68141-21-9
• Deprecated CAS: 137491-93-1
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• European Community (EC) Number: 268-843-9
• DSSTox Substance ID: DTXSID70867501
• Nikkaji Number: J334.105D
• Mol file: 68141-21-9.mol

Synonyms:alpha-Isobutylbenzyl acetate;68141-21-9;Isobutyl phenyl carbinol, acetate;EINECS 268-843-9;Benzenemethanol, alpha-(2-methylpropyl)-, acetate;Benzenemethanol, .alpha.-(2-methylpropyl)-, acetate;Benzenemethanol, alpha-(2-methylpropyl)-, 1-acetate;SCHEMBL765398;DTXSID70867501;Acetic acid alpha-(2-methylpropyl)benzyl ester;Benzenemethanol, ?-(2-methylpropyl)-, acetate;Benzenemethanol, .alpha.-(2-methylpropyl)-, 1-acetate

Chemical Property of alpha-Isobutylbenzyl acetate

Chemical Property:

• Boiling Point: 262°Cat760mmHg
• Flash Point: 94.5°C
• PSA: 26.30000
• Density: 0.985g/cm³
• LogP: 3.33690
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C1=CC=CC=C1)OC(=O)C

Technology Process of alpha-Isobutylbenzyl acetate

There total 1 articles about alpha-Isobutylbenzyl acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + 2-iodo-propane (75-30-9) + sodium acetate (127-09-3) → 3-methyl-1-phenylbutyl acetate (68141-21-9)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In ethanol; at 20 - 25 ℃; for 2h; Irradiation;

Reference yield:

3-methyl-1-phenylbutyl acetate (68141-21-9) → 3-methyl-1-phenyl-1-butene (15325-61-8,1608-28-2,15325-56-1)

Guidance literature:

at 430 ℃;

Reference yield:

3-methyl-1-phenylbutyl acetate (68141-21-9) → (R)-3-methyl-1-phenylbutanol (1565-86-2,66283-21-4,73925-83-4,14898-85-2)

Guidance literature:

DOI:10.1080/00397919108021776

upstream raw materials:

styrene

2-iodo-propane

sodium acetate

Downstream raw materials:

3-methyl-1-phenyl-1-butene

(R)-3-methyl-1-phenylbutanol

(S)-3-methyl-1-phenylbutyl acetate